N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C21H21N3O2S — CID 177377650

IUPACN-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4ccoc34)CC2)s1
InChIInChI=1S/C21H21N3O2S/c1-15(25)23-21-22-13-19(27-21)14-24-10-7-16(8-11-24)5-6-17-3-2-4-18-9-12-26-20(17)18/h2-4,9,12-13,16H,7-8,10-11,14H2,1H3,(H,22,23,25)
InChIKeyVRXPXULVQVKAPX-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.11
Rot. Bonds3

About N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377650) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377650
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4ccoc34)CC2)s1
InChIInChI=1S/C21H21N3O2S/c1-15(25)23-21-22-13-19(27-21)14-24-10-7-16(8-11-24)5-6-17-3-2-4-18-9-12-26-20(17)18/h2-4,9,12-13,16H,7-8,10-11,14H2,1H3,(H,22,23,25)
InChIKeyVRXPXULVQVKAPX-UHFFFAOYSA-N
XLogP4.11
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377650) is N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4ccoc34)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VRXPXULVQVKAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15(25)23-21-22-13-19(27-21)14-24-10-7-16(8-11-24)5-6-17-3-2-4-18-9-12-26-20(17)18/h2-4,9,12-13,16H,7-8,10-11,14H2,1H3,(H,22,23,25).
What are the key properties of N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(1-benzofuran-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).